============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 17.649 0.815 -3.484 -99.200 -91.000 PHE 34 1.000 -0.721 3.198 0.205 -99.200 -91.000 TYR 70 0.840 7.566 8.229 -4.760 -99.200 -91.000 TYR 74 0.840 -5.839 -0.090 -0.595 -99.200 -91.000 TYR 82 0.840 -7.761 -6.366 1.486 -99.200 -91.000 TYR 88 0.840 12.308 4.596 -3.421 -99.200 -91.000 TYR 95 0.840 8.248 2.443 8.776 -99.200 -91.000 PHE 98 1.000 3.343 -0.011 6.280 -99.200 -91.000 HIS 101 0.900 -9.011 -7.122 10.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7mA12 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 2d7mA12 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.60 2d7mA12 SER 2 H -0.01 0.08 0.07 -0.55 8.46 8.06 2d7mA12 SER 2 HA -0.01 0.05 0.57 -0.75 4.49 4.35 2d7mA12 SER 2 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 2d7mA12 SER 2 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2d7mA12 SER 3 H -0.00 0.16 0.25 -0.55 8.46 8.32 2d7mA12 SER 3 HA 0.00 0.20 0.87 -0.75 4.49 4.81 2d7mA12 SER 3 HB2 0.00 -0.12 0.10 -0.04 3.95 3.89 2d7mA12 SER 3 HB3 -0.00 0.08 -0.11 -0.04 3.93 3.86 2d7mA12 GLY 4 H 0.00 0.08 0.04 -0.55 8.43 8.01 2d7mA12 GLY 4 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 2d7mA12 GLY 4 HA3 0.01 0.26 0.92 -0.51 4.01 4.68 2d7mA12 SER 5 H 0.01 0.13 0.09 -0.55 8.46 8.14 2d7mA12 SER 5 HA 0.01 0.19 0.77 -0.75 4.49 4.71 2d7mA12 SER 5 HB2 0.00 0.03 0.11 -0.04 3.95 4.06 2d7mA12 SER 5 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 2d7mA12 SER 6 H 0.02 0.49 0.06 -0.55 8.46 8.48 2d7mA12 SER 6 HA 0.01 0.06 0.48 -0.75 4.49 4.28 2d7mA12 SER 6 HB2 0.01 0.14 -0.06 -0.04 3.95 4.00 2d7mA12 SER 6 HB3 0.02 -0.01 -0.20 -0.04 3.93 3.70 2d7mA12 GLY 7 H 0.00 0.17 0.01 -0.55 8.43 8.07 2d7mA12 GLY 7 HA2 0.07 0.10 0.58 -0.51 4.01 4.24 2d7mA12 GLY 7 HA3 -0.07 0.10 0.36 -0.51 4.01 3.89 2d7mA12 ALA 8 H 0.10 0.19 0.02 -0.55 8.40 8.16 2d7mA12 ALA 8 HA -0.04 0.26 0.89 -0.75 4.34 4.71 2d7mA12 ALA 8 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 2d7mA12 HIS 9 H -0.36 0.23 -0.16 -0.55 8.41 7.57 2d7mA12 HIS 9 HA 0.07 0.13 0.85 -0.75 4.63 4.94 2d7mA12 HIS 9 HB2 0.29 0.29 -0.01 -0.04 3.26 3.78 2d7mA12 HIS 9 HB3 0.16 -0.17 -0.18 -0.04 3.20 2.97 2d7mA12 HIS 9 HD2 0.11 -0.11 -0.33 -0.04 6.97 6.59 2d7mA12 HIS 9 HE1 0.01 0.05 0.10 -0.04 7.75 7.87 2d7mA12 ASP 10 H 0.08 0.42 -0.21 -0.55 8.40 8.14 2d7mA12 ASP 10 HA 0.00 0.14 0.86 -0.75 4.63 4.88 2d7mA12 ASP 10 HB2 -0.01 0.14 0.02 -0.04 2.71 2.82 2d7mA12 ASP 10 HB3 -0.03 -0.14 -0.01 -0.04 2.70 2.48 2d7mA12 ALA 11 H 0.06 0.26 -0.00 -0.55 8.40 8.17 2d7mA12 ALA 11 HA -0.09 0.08 0.34 -0.75 4.34 3.92 2d7mA12 ALA 11 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 2d7mA12 SER 12 H -0.07 0.09 -0.29 -0.55 8.46 7.64 2d7mA12 SER 12 HA -0.21 0.08 0.39 -0.75 4.49 3.99 2d7mA12 SER 12 HB2 -0.07 0.05 0.03 -0.04 3.95 3.91 2d7mA12 SER 12 HB3 -0.09 0.03 0.09 -0.04 3.93 3.91 2d7mA12 LYS 13 H -0.06 0.34 -0.68 -0.55 8.42 7.46 2d7mA12 LYS 13 HA -0.00 0.11 0.46 -0.75 4.32 4.14 2d7mA12 LYS 13 HB2 -0.07 0.14 -0.32 -0.04 1.87 1.58 2d7mA12 LYS 13 HB3 -0.02 -0.19 0.06 -0.04 1.79 1.59 2d7mA12 LYS 13 HG2 -0.03 -0.10 -0.10 -0.04 1.46 1.19 2d7mA12 LYS 13 HG3 -0.02 0.12 -0.04 -0.04 1.46 1.47 2d7mA12 LYS 13 HD2 -0.00 0.05 -0.09 -0.04 1.69 1.60 2d7mA12 LYS 13 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 2d7mA12 LYS 13 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 2d7mA12 LYS 13 HE3 0.00 -0.10 0.04 -0.04 2.99 2.89 2d7mA12 VAL 14 H -0.04 0.40 -0.80 -0.55 8.24 7.25 2d7mA12 VAL 14 HA 0.02 0.05 0.81 -0.75 4.13 4.25 2d7mA12 VAL 14 HB 0.01 0.11 0.13 -0.04 2.12 2.32 2d7mA12 VAL 14 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.73 2d7mA12 VAL 14 HG23 -0.19 -0.06 -0.12 -0.04 0.95 0.54 2d7mA12 ARG 15 H 0.10 0.41 0.01 -0.55 8.46 8.43 2d7mA12 ARG 15 HA 0.22 0.14 0.83 -0.75 4.34 4.79 2d7mA12 ARG 15 HB2 0.08 0.28 0.27 -0.04 1.90 2.49 2d7mA12 ARG 15 HB3 0.07 -0.05 -0.00 -0.04 1.80 1.78 2d7mA12 ARG 15 HG2 0.06 -0.04 0.01 -0.04 1.67 1.66 2d7mA12 ARG 15 HG3 0.10 0.03 0.01 -0.04 1.67 1.76 2d7mA12 ARG 15 HD2 0.12 0.04 -0.34 -0.04 3.22 3.00 2d7mA12 ARG 15 HD3 0.07 0.11 -0.01 -0.04 3.22 3.35 2d7mA12 ALA 16 H 0.15 0.23 0.15 -0.55 8.40 8.39 2d7mA12 ALA 16 HA 0.09 0.16 0.93 -0.75 4.34 4.76 2d7mA12 ALA 16 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 2d7mA12 SER 17 H 0.05 0.48 0.33 -0.55 8.46 8.77 2d7mA12 SER 17 HA -0.07 0.18 0.68 -0.75 4.49 4.53 2d7mA12 SER 17 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 2d7mA12 SER 17 HB3 -0.01 0.10 -0.12 -0.04 3.93 3.85 2d7mA12 GLY 18 H -0.02 0.24 0.15 -0.55 8.43 8.27 2d7mA12 GLY 18 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 2d7mA12 GLY 18 HA3 0.08 0.11 1.00 -0.51 4.01 4.69 2d7mA12 PRO 19 HA 0.00 0.12 0.44 -0.51 4.44 4.50 2d7mA12 PRO 19 HB2 -0.01 0.08 0.01 -0.04 2.28 2.31 2d7mA12 PRO 19 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 2d7mA12 PRO 19 HG2 0.03 -0.03 0.20 -0.04 2.03 2.20 2d7mA12 PRO 19 HG3 -0.00 0.07 0.19 -0.04 2.03 2.25 2d7mA12 PRO 19 HD2 0.07 0.23 0.44 -0.04 3.68 4.38 2d7mA12 PRO 19 HD3 0.02 0.12 0.25 -0.04 3.65 3.99 2d7mA12 GLY 20 H 0.14 0.23 -0.29 -0.55 8.43 7.97 2d7mA12 GLY 20 HA2 0.16 0.14 0.23 -0.51 4.01 4.03 2d7mA12 GLY 20 HA3 0.48 -0.00 0.02 -0.51 4.01 3.99 2d7mA12 LEU 21 H -0.01 0.03 -0.90 -0.55 8.37 6.94 2d7mA12 LEU 21 HA -0.29 0.23 0.57 -0.75 4.35 4.11 2d7mA12 LEU 21 HB2 -0.23 -0.03 -0.22 -0.04 1.64 1.12 2d7mA12 LEU 21 HB3 -0.58 0.06 -0.03 -0.04 1.64 1.05 2d7mA12 LEU 21 HG -0.52 -0.14 -0.35 -0.04 1.64 0.59 2d7mA12 LEU 21 HD13 -0.26 0.03 -0.27 -0.04 0.93 0.39 2d7mA12 LEU 21 HD23 -1.14 0.03 -0.20 -0.04 0.89 -0.46 2d7mA12 ASN 22 H -0.03 0.36 -0.63 -0.55 8.53 7.69 2d7mA12 ASN 22 HA -0.03 0.01 0.57 -0.75 4.76 4.55 2d7mA12 ASN 22 HB2 -0.00 0.18 0.16 -0.04 2.88 3.17 2d7mA12 ASN 22 HB3 0.01 -0.03 -0.09 -0.04 2.79 2.64 2d7mA12 ASN 22 HD21 -0.01 -0.00 0.04 -0.04 7.03 7.02 2d7mA12 ASN 22 HD22 -0.01 0.05 0.07 -0.04 7.74 7.80 2d7mA12 ALA 23 H -0.02 0.15 0.24 -0.55 8.40 8.22 2d7mA12 ALA 23 HA 0.03 0.22 0.60 -0.75 4.34 4.44 2d7mA12 ALA 23 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2d7mA12 SER 24 H 0.00 0.00 0.00 -0.55 8.46 7.92 2d7mA12 SER 24 HA 0.00 0.09 0.46 -0.75 4.49 4.30 2d7mA12 SER 24 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 2d7mA12 SER 24 HB3 -0.00 0.01 0.07 -0.04 3.93 3.96 2d7mA12 GLY 25 H 0.02 -0.06 -0.59 -0.55 8.43 7.26 2d7mA12 GLY 25 HA2 0.08 0.19 0.41 -0.51 4.01 4.18 2d7mA12 GLY 25 HA3 0.02 0.15 0.84 -0.51 4.01 4.51 2d7mA12 ILE 26 H 0.08 0.64 0.35 -0.55 8.25 8.78 2d7mA12 ILE 26 HA 0.01 0.19 0.95 -0.75 4.18 4.57 2d7mA12 ILE 26 HB -0.01 0.05 -0.02 -0.04 1.89 1.87 2d7mA12 ILE 26 HG12 0.07 0.01 -0.10 -0.04 1.49 1.42 2d7mA12 ILE 26 HG13 0.05 -0.12 -0.02 -0.04 1.21 1.07 2d7mA12 ILE 26 HG23 0.03 0.00 -0.02 -0.04 0.93 0.89 2d7mA12 ILE 26 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 2d7mA12 PRO 27 HA 0.01 0.13 0.53 -0.51 4.44 4.61 2d7mA12 PRO 27 HB2 -0.01 0.18 0.05 -0.04 2.28 2.46 2d7mA12 PRO 27 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.99 2d7mA12 PRO 27 HG2 -0.04 0.04 0.11 -0.04 2.03 2.09 2d7mA12 PRO 27 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.02 2d7mA12 PRO 27 HD2 -0.02 0.05 0.20 -0.04 3.68 3.86 2d7mA12 PRO 27 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 2d7mA12 ALA 28 H 0.03 0.61 0.32 -0.55 8.40 8.82 2d7mA12 ALA 28 HA -0.00 0.04 0.40 -0.75 4.34 4.02 2d7mA12 ALA 28 HB3 0.07 -0.01 -0.10 -0.04 1.41 1.34 2d7mA12 SER 29 H 0.02 0.53 0.12 -0.55 8.46 8.58 2d7mA12 SER 29 HA 0.01 -0.07 0.26 -0.75 4.49 3.93 2d7mA12 SER 29 HB2 0.01 0.04 0.26 -0.04 3.95 4.22 2d7mA12 SER 29 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 2d7mA12 LEU 30 H -0.05 0.09 -0.54 -0.55 8.37 7.32 2d7mA12 LEU 30 HA -0.04 0.07 0.74 -0.75 4.35 4.37 2d7mA12 LEU 30 HB2 -0.03 0.15 -0.24 -0.04 1.64 1.48 2d7mA12 LEU 30 HB3 -0.06 0.23 -0.04 -0.04 1.64 1.73 2d7mA12 LEU 30 HG -0.06 0.05 -0.18 -0.04 1.64 1.41 2d7mA12 LEU 30 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 2d7mA12 LEU 30 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 2d7mA12 PRO 31 HA -0.15 0.15 0.51 -0.51 4.44 4.43 2d7mA12 PRO 31 HB2 -0.07 -0.01 0.01 -0.04 2.28 2.17 2d7mA12 PRO 31 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 2d7mA12 PRO 31 HG2 -0.05 0.01 0.14 -0.04 2.03 2.09 2d7mA12 PRO 31 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 2d7mA12 PRO 31 HD2 -0.05 0.12 0.18 -0.04 3.68 3.89 2d7mA12 PRO 31 HD3 -0.04 0.09 0.06 -0.04 3.65 3.71 2d7mA12 VAL 32 H -0.42 0.60 0.51 -0.55 8.24 8.39 2d7mA12 VAL 32 HA -0.15 0.15 0.97 -0.75 4.13 4.35 2d7mA12 VAL 32 HB -0.23 0.17 -0.07 -0.04 2.12 1.95 2d7mA12 VAL 32 HG13 -0.82 0.00 -0.05 -0.04 0.97 0.06 2d7mA12 VAL 32 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.67 2d7mA12 GLU 33 H -0.05 0.22 0.24 -0.55 8.60 8.46 2d7mA12 GLU 33 HA 0.02 0.19 1.07 -0.75 4.29 4.81 2d7mA12 GLU 33 HB2 -0.13 0.12 -0.07 -0.04 2.09 1.98 2d7mA12 GLU 33 HB3 -0.08 -0.10 -0.07 -0.04 1.99 1.70 2d7mA12 GLU 33 HG2 -0.06 -0.00 -0.08 -0.04 2.34 2.16 2d7mA12 GLU 33 HG3 -0.05 -0.04 0.07 -0.04 2.34 2.28 2d7mA12 PHE 34 H -0.45 0.40 0.29 -0.55 8.34 8.02 2d7mA12 PHE 34 HA 0.00 0.12 0.99 -0.75 4.62 4.98 2d7mA12 PHE 34 HB2 -0.02 0.09 0.05 -0.04 3.15 3.23 2d7mA12 PHE 34 HB3 -0.00 -0.21 -0.16 -0.04 3.06 2.65 2d7mA12 PHE 34 HD2 0.12 -0.04 -0.21 -0.04 7.28 7.10 2d7mA12 PHE 34 HE2 0.04 0.01 -0.21 -0.04 7.38 7.19 2d7mA12 PHE 34 HZ -0.00 -0.00 -0.19 -0.04 7.32 7.08 2d7mA12 THR 35 H 0.23 0.68 0.38 -0.55 8.28 9.02 2d7mA12 THR 35 HA 0.04 0.20 1.11 -0.75 4.39 4.97 2d7mA12 THR 35 HB 0.06 0.01 0.16 -0.04 4.32 4.52 2d7mA12 THR 35 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 2d7mA12 ILE 36 H 0.15 0.58 0.18 -0.55 8.25 8.61 2d7mA12 ILE 36 HA 0.18 0.37 0.96 -0.75 4.18 4.94 2d7mA12 ILE 36 HB 0.25 -0.09 0.14 -0.04 1.89 2.15 2d7mA12 ILE 36 HG12 0.31 -0.07 -0.23 -0.04 1.49 1.47 2d7mA12 ILE 36 HG13 0.27 -0.00 -0.16 -0.04 1.21 1.28 2d7mA12 ILE 36 HG23 0.15 -0.00 -0.22 -0.04 0.93 0.82 2d7mA12 ILE 36 HD13 0.32 0.04 -0.19 -0.04 0.88 1.00 2d7mA12 ASP 37 H 0.12 0.50 0.17 -0.55 8.40 8.64 2d7mA12 ASP 37 HA 0.10 -0.00 0.77 -0.75 4.63 4.74 2d7mA12 ASP 37 HB2 0.06 -0.00 0.26 -0.04 2.71 2.99 2d7mA12 ASP 37 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 2d7mA12 ALA 38 H 0.18 0.28 0.35 -0.55 8.40 8.66 2d7mA12 ALA 38 HA 0.04 0.23 1.11 -0.75 4.34 4.97 2d7mA12 ALA 38 HB3 -0.00 -0.00 -0.08 -0.04 1.41 1.29 2d7mA12 ARG 39 H 0.02 0.20 0.21 -0.55 8.46 8.34 2d7mA12 ARG 39 HA 0.04 0.17 0.90 -0.75 4.34 4.69 2d7mA12 ARG 39 HB2 0.02 -0.07 0.20 -0.04 1.90 2.01 2d7mA12 ARG 39 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 2d7mA12 ARG 39 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 2d7mA12 ARG 39 HG3 0.02 0.13 -0.02 -0.04 1.67 1.76 2d7mA12 ARG 39 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2d7mA12 ARG 39 HD3 0.03 -0.02 0.07 -0.04 3.22 3.25 2d7mA12 ASP 40 H -0.00 0.16 0.15 -0.55 8.40 8.16 2d7mA12 ASP 40 HA 0.02 0.19 0.70 -0.75 4.63 4.79 2d7mA12 ASP 40 HB2 -0.00 0.02 0.14 -0.04 2.71 2.82 2d7mA12 ASP 40 HB3 0.00 0.02 0.20 -0.04 2.70 2.87 2d7mA12 ALA 41 H -0.07 0.16 -0.90 -0.55 8.40 7.03 2d7mA12 ALA 41 HA -0.27 0.26 0.20 -0.75 4.34 3.78 2d7mA12 ALA 41 HB3 -1.02 0.02 -0.21 -0.04 1.41 0.16 2d7mA12 GLY 42 H 0.04 0.12 -0.54 -0.55 8.43 7.50 2d7mA12 GLY 42 HA2 0.16 0.19 0.29 -0.51 4.01 4.14 2d7mA12 GLY 42 HA3 0.37 0.08 0.84 -0.51 4.01 4.78 2d7mA12 GLU 43 H 0.19 0.23 -0.05 -0.55 8.60 8.43 2d7mA12 GLU 43 HA 0.14 0.20 0.78 -0.75 4.29 4.65 2d7mA12 GLU 43 HB2 0.06 0.03 0.11 -0.04 2.09 2.24 2d7mA12 GLU 43 HB3 0.08 0.01 0.05 -0.04 1.99 2.10 2d7mA12 GLU 43 HG2 0.11 -0.05 0.08 -0.04 2.34 2.44 2d7mA12 GLU 43 HG3 0.06 0.01 0.15 -0.04 2.34 2.52 2d7mA12 GLY 44 H 0.02 0.34 -0.22 -0.55 8.43 8.02 2d7mA12 GLY 44 HA2 -0.12 0.21 0.62 -0.51 4.01 4.21 2d7mA12 GLY 44 HA3 -0.34 -0.05 0.21 -0.51 4.01 3.32 2d7mA12 LEU 45 H -0.34 0.14 0.12 -0.55 8.37 7.75 2d7mA12 LEU 45 HA -0.20 0.19 0.98 -0.75 4.35 4.56 2d7mA12 LEU 45 HB2 -0.09 0.07 0.03 -0.04 1.64 1.62 2d7mA12 LEU 45 HB3 -0.11 0.01 -0.06 -0.04 1.64 1.44 2d7mA12 LEU 45 HG -0.17 -0.14 0.12 -0.04 1.64 1.41 2d7mA12 LEU 45 HD13 -0.09 0.05 -0.35 -0.04 0.93 0.50 2d7mA12 LEU 45 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 2d7mA12 LEU 46 H -0.27 0.16 0.10 -0.55 8.37 7.82 2d7mA12 LEU 46 HA -0.25 0.06 0.55 -0.75 4.35 3.95 2d7mA12 LEU 46 HB2 -0.45 0.01 0.02 -0.04 1.64 1.18 2d7mA12 LEU 46 HB3 -0.34 -0.01 0.09 -0.04 1.64 1.33 2d7mA12 LEU 46 HG -0.05 0.07 -0.43 -0.04 1.64 1.18 2d7mA12 LEU 46 HD13 0.02 0.00 -0.13 -0.04 0.93 0.77 2d7mA12 LEU 46 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 2d7mA12 THR 47 H -0.06 0.49 0.35 -0.55 8.28 8.52 2d7mA12 THR 47 HA -0.03 0.17 0.93 -0.75 4.39 4.71 2d7mA12 THR 47 HB -0.02 0.03 -0.00 -0.04 4.32 4.29 2d7mA12 THR 47 HG23 -0.08 0.02 -0.20 -0.04 1.22 0.93 2d7mA12 VAL 48 H 0.02 0.24 0.12 -0.55 8.24 8.07 2d7mA12 VAL 48 HA 0.07 0.24 0.93 -0.75 4.13 4.62 2d7mA12 VAL 48 HB 0.07 0.01 -0.09 -0.04 2.12 2.07 2d7mA12 VAL 48 HG13 0.19 -0.01 -0.26 -0.04 0.97 0.84 2d7mA12 VAL 48 HG23 0.15 -0.03 -0.39 -0.04 0.95 0.64 2d7mA12 GLN 49 H 0.04 0.36 0.14 -0.55 8.47 8.47 2d7mA12 GLN 49 HA 0.02 0.15 0.84 -0.75 4.36 4.61 2d7mA12 GLN 49 HB2 0.01 0.04 -0.14 -0.04 2.15 2.01 2d7mA12 GLN 49 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2d7mA12 GLN 49 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.29 2d7mA12 GLN 49 HG3 0.01 0.01 -0.27 -0.04 2.39 2.11 2d7mA12 GLN 49 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 2d7mA12 GLN 49 HE22 0.02 0.08 0.10 -0.04 7.69 7.84 2d7mA12 ILE 50 H 0.02 0.23 0.11 -0.55 8.25 8.06 2d7mA12 ILE 50 HA 0.01 0.40 0.97 -0.75 4.18 4.80 2d7mA12 ILE 50 HB 0.01 -0.06 -0.08 -0.04 1.89 1.72 2d7mA12 ILE 50 HG12 -0.21 0.08 -0.30 -0.04 1.49 1.02 2d7mA12 ILE 50 HG13 -0.07 -0.12 -0.50 -0.04 1.21 0.49 2d7mA12 ILE 50 HG23 0.06 -0.00 -0.27 -0.04 0.93 0.68 2d7mA12 ILE 50 HD13 -0.56 0.01 -0.21 -0.04 0.88 0.08 2d7mA12 LEU 51 H 0.06 0.39 0.16 -0.55 8.37 8.43 2d7mA12 LEU 51 HA 0.02 0.26 1.10 -0.75 4.35 4.99 2d7mA12 LEU 51 HB2 -0.01 -0.03 0.20 -0.04 1.64 1.76 2d7mA12 LEU 51 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 2d7mA12 LEU 51 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 2d7mA12 LEU 51 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.77 2d7mA12 LEU 51 HD23 0.01 0.03 -0.30 -0.04 0.89 0.59 2d7mA12 ASP 52 H 0.02 0.38 0.19 -0.55 8.40 8.45 2d7mA12 ASP 52 HA -0.39 0.09 0.26 -0.75 4.63 3.84 2d7mA12 ASP 52 HB2 -0.10 -0.04 0.05 -0.04 2.71 2.58 2d7mA12 ASP 52 HB3 0.03 0.03 0.11 -0.04 2.70 2.83 2d7mA12 PRO 53 HA -0.28 0.32 0.37 -0.51 4.44 4.35 2d7mA12 PRO 53 HB2 -0.17 0.06 0.09 -0.04 2.28 2.22 2d7mA12 PRO 53 HB3 -0.34 -0.09 -0.20 -0.04 2.02 1.35 2d7mA12 PRO 53 HG2 -0.15 0.01 -0.12 -0.04 2.03 1.72 2d7mA12 PRO 53 HG3 -0.22 0.07 -0.54 -0.04 2.03 1.29 2d7mA12 PRO 53 HD2 -0.29 0.00 0.08 -0.04 3.68 3.43 2d7mA12 PRO 53 HD3 -1.51 0.16 -0.10 -0.04 3.65 2.16 2d7mA12 GLU 54 H -0.14 -0.15 -0.97 -0.55 8.60 6.80 2d7mA12 GLU 54 HA -0.06 0.23 0.82 -0.75 4.29 4.53 2d7mA12 GLU 54 HB2 -0.04 -0.09 -0.06 -0.04 2.09 1.86 2d7mA12 GLU 54 HB3 -0.03 0.04 -0.04 -0.04 1.99 1.92 2d7mA12 GLU 54 HG2 -0.06 -0.08 -0.17 -0.04 2.34 2.00 2d7mA12 GLU 54 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.22 2d7mA12 GLY 55 H -0.07 0.02 -0.09 -0.55 8.43 7.73 2d7mA12 GLY 55 HA2 -0.04 0.07 0.21 -0.51 4.01 3.74 2d7mA12 GLY 55 HA3 -0.03 0.22 0.90 -0.51 4.01 4.59 2d7mA12 LYS 56 H -0.03 -0.01 0.12 -0.55 8.42 7.94 2d7mA12 LYS 56 HA -0.01 0.27 0.89 -0.75 4.32 4.72 2d7mA12 LYS 56 HB2 0.00 -0.10 -0.03 -0.04 1.87 1.70 2d7mA12 LYS 56 HB3 0.00 0.10 0.07 -0.04 1.79 1.92 2d7mA12 LYS 56 HG2 -0.02 -0.16 -0.64 -0.04 1.46 0.60 2d7mA12 LYS 56 HG3 -0.01 -0.01 -0.14 -0.04 1.46 1.26 2d7mA12 LYS 56 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2d7mA12 LYS 56 HD3 -0.01 0.17 -0.01 -0.04 1.68 1.79 2d7mA12 LYS 56 HE2 -0.01 0.10 -0.21 -0.04 2.99 2.83 2d7mA12 LYS 56 HE3 -0.01 -0.05 -0.13 -0.04 2.99 2.75 2d7mA12 PRO 57 HA 0.02 0.07 0.58 -0.51 4.44 4.60 2d7mA12 PRO 57 HB2 0.01 0.09 0.06 -0.04 2.28 2.41 2d7mA12 PRO 57 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 2d7mA12 PRO 57 HG2 0.01 0.02 0.16 -0.04 2.03 2.19 2d7mA12 PRO 57 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2d7mA12 PRO 57 HD2 0.00 0.08 0.25 -0.04 3.68 3.98 2d7mA12 PRO 57 HD3 0.00 0.17 0.19 -0.04 3.65 3.98 2d7mA12 LYS 58 H 0.04 0.58 0.47 -0.55 8.42 8.96 2d7mA12 LYS 58 HA 0.06 0.17 0.85 -0.75 4.32 4.64 2d7mA12 LYS 58 HB2 0.09 0.07 0.02 -0.04 1.87 2.01 2d7mA12 LYS 58 HB3 0.10 -0.08 0.14 -0.04 1.79 1.92 2d7mA12 LYS 58 HG2 0.09 -0.03 -0.05 -0.04 1.46 1.43 2d7mA12 LYS 58 HG3 0.24 -0.04 -0.12 -0.04 1.46 1.49 2d7mA12 LYS 58 HD2 0.09 0.09 0.04 -0.04 1.69 1.87 2d7mA12 LYS 58 HD3 0.11 -0.07 0.01 -0.04 1.68 1.70 2d7mA12 LYS 58 HE2 0.17 0.04 0.04 -0.04 2.99 3.19 2d7mA12 LYS 58 HE3 0.12 0.04 0.11 -0.04 2.99 3.23 2d7mA12 LYS 59 H 0.07 0.14 0.18 -0.55 8.42 8.25 2d7mA12 LYS 59 HA 0.04 0.19 0.99 -0.75 4.32 4.78 2d7mA12 LYS 59 HB2 0.04 0.01 0.06 -0.04 1.87 1.93 2d7mA12 LYS 59 HB3 0.05 -0.03 0.16 -0.04 1.79 1.93 2d7mA12 LYS 59 HG2 0.03 0.00 -0.11 -0.04 1.46 1.34 2d7mA12 LYS 59 HG3 0.03 0.04 0.08 -0.04 1.46 1.57 2d7mA12 LYS 59 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2d7mA12 LYS 59 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2d7mA12 LYS 59 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2d7mA12 LYS 59 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2d7mA12 ALA 60 H 0.04 0.25 0.22 -0.55 8.40 8.36 2d7mA12 ALA 60 HA 0.09 0.22 1.00 -0.75 4.34 4.90 2d7mA12 ALA 60 HB3 0.05 -0.01 -0.13 -0.04 1.41 1.28 2d7mA12 ASN 61 H 0.06 0.44 0.31 -0.55 8.53 8.79 2d7mA12 ASN 61 HA 0.02 0.20 1.02 -0.75 4.76 5.24 2d7mA12 ASN 61 HB2 0.00 -0.07 0.07 -0.04 2.88 2.85 2d7mA12 ASN 61 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 2d7mA12 ASN 61 HD21 0.04 0.31 0.08 -0.04 7.03 7.42 2d7mA12 ASN 61 HD22 0.03 -0.01 -0.10 -0.04 7.74 7.62 2d7mA12 ILE 62 H 0.01 0.23 0.23 -0.55 8.25 8.17 2d7mA12 ILE 62 HA -0.01 0.23 1.06 -0.75 4.18 4.70 2d7mA12 ILE 62 HB 0.02 0.01 0.06 -0.04 1.89 1.94 2d7mA12 ILE 62 HG12 0.02 -0.02 -0.18 -0.04 1.49 1.28 2d7mA12 ILE 62 HG13 0.02 -0.09 -0.70 -0.04 1.21 0.39 2d7mA12 ILE 62 HG23 0.05 0.00 -0.09 -0.04 0.93 0.84 2d7mA12 ILE 62 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 2d7mA12 ARG 63 H 0.04 0.46 0.37 -0.55 8.46 8.77 2d7mA12 ARG 63 HA 0.03 0.19 0.98 -0.75 4.34 4.79 2d7mA12 ARG 63 HB2 -0.00 0.04 -0.09 -0.04 1.90 1.80 2d7mA12 ARG 63 HB3 -0.00 -0.04 0.10 -0.04 1.80 1.81 2d7mA12 ARG 63 HG2 -0.01 0.01 -0.24 -0.04 1.67 1.39 2d7mA12 ARG 63 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 2d7mA12 ARG 63 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.09 2d7mA12 ARG 63 HD3 -0.02 -0.06 -0.13 -0.04 3.22 2.97 2d7mA12 ASP 64 H 0.03 0.24 0.17 -0.55 8.40 8.29 2d7mA12 ASP 64 HA 0.01 0.15 1.09 -0.75 4.63 5.13 2d7mA12 ASP 64 HB2 0.02 0.03 0.18 -0.04 2.71 2.91 2d7mA12 ASP 64 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.70 2d7mA12 ASN 65 H -0.31 0.37 0.29 -0.55 8.53 8.35 2d7mA12 ASN 65 HA -0.08 0.19 0.63 -0.75 4.76 4.75 2d7mA12 ASN 65 HB2 -0.21 0.20 -0.06 -0.04 2.88 2.76 2d7mA12 ASN 65 HB3 -0.11 -0.09 -0.05 -0.04 2.79 2.51 2d7mA12 ASN 65 HD21 -0.07 -0.04 -0.26 -0.04 7.03 6.62 2d7mA12 ASN 65 HD22 -0.03 0.05 -0.24 -0.04 7.74 7.47 2d7mA12 GLY 66 H -0.29 0.17 0.14 -0.55 8.43 7.90 2d7mA12 GLY 66 HA2 -0.09 0.06 0.41 -0.51 4.01 3.87 2d7mA12 GLY 66 HA3 -0.06 0.24 0.61 -0.51 4.01 4.29 2d7mA12 ASP 67 H -0.10 0.10 -0.72 -0.55 8.40 7.12 2d7mA12 ASP 67 HA -0.04 0.20 0.56 -0.75 4.63 4.60 2d7mA12 ASP 67 HB2 -0.04 0.06 0.03 -0.04 2.71 2.72 2d7mA12 ASP 67 HB3 -0.05 -0.05 -0.01 -0.04 2.70 2.54 2d7mA12 GLY 68 H -0.10 0.05 -0.84 -0.55 8.43 6.99 2d7mA12 GLY 68 HA2 -0.00 0.13 0.37 -0.51 4.01 3.99 2d7mA12 GLY 68 HA3 -0.00 0.08 0.56 -0.51 4.01 4.13 2d7mA12 THR 69 H -0.26 -0.08 -0.02 -0.55 8.28 7.37 2d7mA12 THR 69 HA 0.10 0.12 0.94 -0.75 4.39 4.79 2d7mA12 THR 69 HB 0.02 -0.01 -0.02 -0.04 4.32 4.28 2d7mA12 THR 69 HG23 0.01 0.10 -0.27 -0.04 1.22 1.02 2d7mA12 TYR 70 H 0.17 0.35 0.16 -0.55 8.29 8.43 2d7mA12 TYR 70 HA 0.02 0.04 0.80 -0.75 4.56 4.65 2d7mA12 TYR 70 HB2 0.07 -0.04 0.05 -0.04 3.06 3.10 2d7mA12 TYR 70 HB3 0.03 0.14 0.22 -0.04 2.98 3.33 2d7mA12 TYR 70 HD2 0.06 0.18 -0.00 -0.04 7.15 7.35 2d7mA12 TYR 70 HE2 0.09 0.07 -0.02 -0.04 6.85 6.96 2d7mA12 THR 71 H 0.09 0.42 0.27 -0.55 8.28 8.50 2d7mA12 THR 71 HA -0.08 0.24 1.06 -0.75 4.39 4.87 2d7mA12 THR 71 HB -0.03 -0.06 0.02 -0.04 4.32 4.21 2d7mA12 THR 71 HG23 -0.09 0.02 -0.08 -0.04 1.22 1.04 2d7mA12 VAL 72 H -0.45 0.51 0.22 -0.55 8.24 7.96 2d7mA12 VAL 72 HA -0.18 0.28 1.01 -0.75 4.13 4.48 2d7mA12 VAL 72 HB -1.89 -0.12 0.01 -0.04 2.12 0.08 2d7mA12 VAL 72 HG13 0.01 0.04 -0.09 -0.04 0.97 0.89 2d7mA12 VAL 72 HG23 -0.07 -0.04 -0.31 -0.04 0.95 0.49 2d7mA12 SER 73 H -0.06 0.33 0.23 -0.55 8.46 8.41 2d7mA12 SER 73 HA -0.02 0.24 1.15 -0.75 4.49 5.10 2d7mA12 SER 73 HB2 -0.05 0.07 -0.08 -0.04 3.95 3.85 2d7mA12 SER 73 HB3 -0.06 -0.03 -0.17 -0.04 3.93 3.63 2d7mA12 TYR 74 H -0.14 0.85 0.40 -0.55 8.29 8.84 2d7mA12 TYR 74 HA -0.00 0.11 0.64 -0.75 4.56 4.55 2d7mA12 TYR 74 HB2 0.01 -0.01 0.07 -0.04 3.06 3.08 2d7mA12 TYR 74 HB3 0.05 0.01 -0.18 -0.04 2.98 2.81 2d7mA12 TYR 74 HD2 0.02 -0.08 -0.27 -0.04 7.15 6.78 2d7mA12 TYR 74 HE2 0.01 -0.06 -0.14 -0.04 6.85 6.62 2d7mA12 LEU 75 H 0.12 0.21 0.10 -0.55 8.37 8.26 2d7mA12 LEU 75 HA -0.15 0.34 0.87 -0.75 4.35 4.65 2d7mA12 LEU 75 HB2 -0.04 0.01 -0.16 -0.04 1.64 1.41 2d7mA12 LEU 75 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 2d7mA12 LEU 75 HG -0.00 -0.02 -0.42 -0.04 1.64 1.15 2d7mA12 LEU 75 HD13 -0.04 0.03 -0.50 -0.04 0.93 0.38 2d7mA12 LEU 75 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2d7mA12 PRO 76 HA -0.01 -0.02 0.40 -0.51 4.44 4.31 2d7mA12 PRO 76 HB2 -0.20 0.18 0.17 -0.04 2.28 2.39 2d7mA12 PRO 76 HB3 -0.74 -0.03 0.03 -0.04 2.02 1.25 2d7mA12 PRO 76 HG2 -0.10 -0.03 0.12 -0.04 2.03 1.97 2d7mA12 PRO 76 HG3 -0.17 0.05 -0.00 -0.04 2.03 1.86 2d7mA12 PRO 76 HD2 -0.21 0.44 0.21 -0.04 3.68 4.08 2d7mA12 PRO 76 HD3 -0.43 0.07 -0.08 -0.04 3.65 3.17 2d7mA12 ASP 77 H 0.11 0.35 0.35 -0.55 8.40 8.66 2d7mA12 ASP 77 HA 0.05 0.03 0.35 -0.75 4.63 4.31 2d7mA12 ASP 77 HB2 0.06 0.05 0.17 -0.04 2.71 2.95 2d7mA12 ASP 77 HB3 0.10 -0.12 0.19 -0.04 2.70 2.82 2d7mA12 MET 78 H 0.19 -0.04 -0.07 -0.55 8.47 8.00 2d7mA12 MET 78 HA 0.08 0.14 0.58 -0.75 4.52 4.57 2d7mA12 MET 78 HB2 0.07 -0.09 0.02 -0.04 2.15 2.11 2d7mA12 MET 78 HB3 0.02 0.08 0.08 -0.04 2.03 2.18 2d7mA12 MET 78 HG2 0.06 -0.06 -0.00 -0.04 2.63 2.58 2d7mA12 MET 78 HG3 0.01 -0.01 0.00 -0.04 2.56 2.52 2d7mA12 MET 78 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 2d7mA12 SER 79 H 0.07 0.12 0.18 -0.55 8.46 8.28 2d7mA12 SER 79 HA 0.23 0.19 0.96 -0.75 4.49 5.11 2d7mA12 SER 79 HB2 0.12 0.30 0.14 -0.04 3.95 4.47 2d7mA12 SER 79 HB3 0.10 -0.02 -0.08 -0.04 3.93 3.88 2d7mA12 GLY 80 H 0.16 0.28 0.37 -0.55 8.43 8.68 2d7mA12 GLY 80 HA2 -0.16 0.05 0.35 -0.51 4.01 3.73 2d7mA12 GLY 80 HA3 -0.14 0.18 0.85 -0.51 4.01 4.39 2d7mA12 ARG 81 H -0.27 0.16 0.17 -0.55 8.46 7.97 2d7mA12 ARG 81 HA -0.17 0.34 0.82 -0.75 4.34 4.57 2d7mA12 ARG 81 HB2 -0.21 -0.05 0.13 -0.04 1.90 1.72 2d7mA12 ARG 81 HB3 -0.12 -0.01 0.16 -0.04 1.80 1.79 2d7mA12 ARG 81 HG2 -0.02 0.05 -0.14 -0.04 1.67 1.51 2d7mA12 ARG 81 HG3 -0.04 0.01 -0.12 -0.04 1.67 1.48 2d7mA12 ARG 81 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 2d7mA12 ARG 81 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 2d7mA12 TYR 82 H 0.16 0.71 0.40 -0.55 8.29 9.01 2d7mA12 TYR 82 HA -0.03 0.20 0.59 -0.75 4.56 4.57 2d7mA12 TYR 82 HB2 0.01 0.05 0.07 -0.04 3.06 3.14 2d7mA12 TYR 82 HB3 -0.04 -0.07 -0.16 -0.04 2.98 2.67 2d7mA12 TYR 82 HD2 0.00 0.05 -0.19 -0.04 7.15 6.96 2d7mA12 TYR 82 HE2 0.05 0.02 -0.11 -0.04 6.85 6.76 2d7mA12 THR 83 H 0.03 0.39 0.17 -0.55 8.28 8.32 2d7mA12 THR 83 HA 0.03 0.20 0.77 -0.75 4.39 4.63 2d7mA12 THR 83 HB -0.00 -0.08 0.20 -0.04 4.32 4.40 2d7mA12 THR 83 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 2d7mA12 ILE 84 H 0.05 0.52 0.11 -0.55 8.25 8.38 2d7mA12 ILE 84 HA -0.01 0.38 0.98 -0.75 4.18 4.77 2d7mA12 ILE 84 HB 0.04 0.01 0.20 -0.04 1.89 2.10 2d7mA12 ILE 84 HG12 -0.22 -0.05 -0.18 -0.04 1.49 1.00 2d7mA12 ILE 84 HG13 -0.03 0.02 -0.23 -0.04 1.21 0.93 2d7mA12 ILE 84 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2d7mA12 ILE 84 HD13 -0.25 0.00 -0.11 -0.04 0.88 0.48 2d7mA12 THR 85 H 0.01 0.70 0.25 -0.55 8.28 8.69 2d7mA12 THR 85 HA 0.00 0.05 0.80 -0.75 4.39 4.50 2d7mA12 THR 85 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2d7mA12 THR 85 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.99 2d7mA12 ILE 86 H 0.03 0.19 0.16 -0.55 8.25 8.07 2d7mA12 ILE 86 HA 0.06 0.38 1.06 -0.75 4.18 4.93 2d7mA12 ILE 86 HB 0.13 -0.05 0.11 -0.04 1.89 2.04 2d7mA12 ILE 86 HG12 0.16 0.03 -0.15 -0.04 1.49 1.49 2d7mA12 ILE 86 HG13 0.13 -0.03 -0.34 -0.04 1.21 0.93 2d7mA12 ILE 86 HG23 0.13 0.00 -0.18 -0.04 0.93 0.84 2d7mA12 ILE 86 HD13 0.19 0.00 -0.14 -0.04 0.88 0.89 2d7mA12 LYS 87 H 0.02 0.58 0.25 -0.55 8.42 8.71 2d7mA12 LYS 87 HA 0.03 0.23 0.82 -0.75 4.32 4.64 2d7mA12 LYS 87 HB2 -0.01 0.04 -0.05 -0.04 1.87 1.80 2d7mA12 LYS 87 HB3 -0.01 -0.14 -0.21 -0.04 1.79 1.39 2d7mA12 LYS 87 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.18 2d7mA12 LYS 87 HG3 -0.00 -0.02 -0.54 -0.04 1.46 0.85 2d7mA12 LYS 87 HD2 -0.01 0.03 -0.18 -0.04 1.69 1.50 2d7mA12 LYS 87 HD3 -0.01 -0.03 -0.18 -0.04 1.68 1.42 2d7mA12 LYS 87 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 2d7mA12 LYS 87 HE3 -0.01 0.01 -0.15 -0.04 2.99 2.80 2d7mA12 TYR 88 H 0.09 0.80 0.18 -0.55 8.29 8.81 2d7mA12 TYR 88 HA -0.12 0.15 0.88 -0.75 4.56 4.72 2d7mA12 TYR 88 HB2 -0.06 -0.00 -0.09 -0.04 3.06 2.87 2d7mA12 TYR 88 HB3 -0.02 0.03 -0.01 -0.04 2.98 2.94 2d7mA12 TYR 88 HD2 -0.13 -0.02 -0.31 -0.04 7.15 6.66 2d7mA12 TYR 88 HE2 -0.17 -0.09 -0.49 -0.04 6.85 6.07 2d7mA12 GLY 89 H -0.55 0.40 -0.03 -0.55 8.43 7.70 2d7mA12 GLY 89 HA2 -0.36 0.01 0.29 -0.51 4.01 3.44 2d7mA12 GLY 89 HA3 -0.68 0.03 0.21 -0.51 4.01 3.06 2d7mA12 GLY 90 H -0.15 -0.05 -0.76 -0.55 8.43 6.92 2d7mA12 GLY 90 HA2 -0.03 -0.03 0.14 -0.51 4.01 3.58 2d7mA12 GLY 90 HA3 -0.01 0.18 0.59 -0.51 4.01 4.26 2d7mA12 ASP 91 H 0.01 -0.09 -0.21 -0.55 8.40 7.57 2d7mA12 ASP 91 HA 0.08 0.14 0.67 -0.75 4.63 4.77 2d7mA12 ASP 91 HB2 0.45 0.16 -0.35 -0.04 2.71 2.93 2d7mA12 ASP 91 HB3 0.24 -0.15 0.05 -0.04 2.70 2.80 2d7mA12 GLU 92 H 0.01 0.20 0.06 -0.55 8.60 8.32 2d7mA12 GLU 92 HA -0.00 0.13 0.71 -0.75 4.29 4.37 2d7mA12 GLU 92 HB2 -0.02 -0.06 0.05 -0.04 2.09 2.02 2d7mA12 GLU 92 HB3 -0.04 0.06 0.07 -0.04 1.99 2.04 2d7mA12 GLU 92 HG2 -0.07 0.17 -0.09 -0.04 2.34 2.31 2d7mA12 GLU 92 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 2d7mA12 ILE 93 H -0.03 0.30 0.31 -0.55 8.25 8.29 2d7mA12 ILE 93 HA -0.14 0.01 0.26 -0.75 4.18 3.56 2d7mA12 ILE 93 HB -0.26 0.05 0.06 -0.04 1.89 1.70 2d7mA12 ILE 93 HG12 -0.02 0.22 0.20 -0.04 1.49 1.85 2d7mA12 ILE 93 HG13 -0.18 -0.30 0.04 -0.04 1.21 0.73 2d7mA12 ILE 93 HG23 -0.00 0.05 0.02 -0.04 0.93 0.96 2d7mA12 ILE 93 HD13 0.26 0.02 -0.07 -0.04 0.88 1.04 2d7mA12 PRO 94 HA -0.17 0.16 0.41 -0.51 4.44 4.33 2d7mA12 PRO 94 HB2 -0.23 0.05 0.11 -0.04 2.28 2.17 2d7mA12 PRO 94 HB3 -0.18 0.01 0.14 -0.04 2.02 1.94 2d7mA12 PRO 94 HG2 -1.18 0.09 0.03 -0.04 2.03 0.93 2d7mA12 PRO 94 HG3 -0.33 -0.01 0.11 -0.04 2.03 1.76 2d7mA12 PRO 94 HD2 -0.51 0.17 0.09 -0.04 3.68 3.39 2d7mA12 PRO 94 HD3 -0.24 0.03 0.06 -0.04 3.65 3.45 2d7mA12 TYR 95 H -0.40 -0.11 -0.83 -0.55 8.29 6.40 2d7mA12 TYR 95 HA -0.25 0.23 0.81 -0.75 4.56 4.60 2d7mA12 TYR 95 HB2 -0.49 -0.06 -0.07 -0.04 3.06 2.41 2d7mA12 TYR 95 HB3 -0.30 0.02 0.06 -0.04 2.98 2.72 2d7mA12 TYR 95 HD2 0.11 0.05 -0.11 -0.04 7.15 7.16 2d7mA12 TYR 95 HE2 0.05 0.13 0.07 -0.04 6.85 7.06 2d7mA12 SER 96 H -0.31 0.18 -0.16 -0.55 8.46 7.62 2d7mA12 SER 96 HA -0.48 0.03 0.40 -0.75 4.49 3.69 2d7mA12 SER 96 HB2 -0.15 -0.09 0.17 -0.04 3.95 3.84 2d7mA12 SER 96 HB3 -0.16 0.06 0.17 -0.04 3.93 3.96 2d7mA12 PRO 97 HA -0.08 0.03 0.39 -0.51 4.44 4.27 2d7mA12 PRO 97 HB2 -0.01 0.03 -0.19 -0.04 2.28 2.06 2d7mA12 PRO 97 HB3 -0.03 -0.03 -0.05 -0.04 2.02 1.87 2d7mA12 PRO 97 HG2 -0.03 0.04 0.02 -0.04 2.03 2.02 2d7mA12 PRO 97 HG3 -0.03 0.01 0.01 -0.04 2.03 1.98 2d7mA12 PRO 97 HD2 -0.06 0.14 0.24 -0.04 3.68 3.96 2d7mA12 PRO 97 HD3 -0.05 0.04 0.14 -0.04 3.65 3.74 2d7mA12 PHE 98 H 0.05 0.51 0.25 -0.55 8.34 8.60 2d7mA12 PHE 98 HA -0.01 0.25 0.72 -0.75 4.62 4.83 2d7mA12 PHE 98 HB2 -0.09 -0.01 0.20 -0.04 3.15 3.21 2d7mA12 PHE 98 HB3 -0.09 0.02 -0.04 -0.04 3.06 2.91 2d7mA12 PHE 98 HD2 -0.05 -0.00 -0.04 -0.04 7.28 7.15 2d7mA12 PHE 98 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 2d7mA12 PHE 98 HZ 0.12 -0.03 -0.03 -0.04 7.32 7.35 2d7mA12 ARG 99 H 0.12 0.26 0.18 -0.55 8.46 8.47 2d7mA12 ARG 99 HA 0.06 0.14 0.58 -0.75 4.34 4.37 2d7mA12 ARG 99 HB2 0.05 -0.01 -0.01 -0.04 1.90 1.89 2d7mA12 ARG 99 HB3 0.04 0.01 0.04 -0.04 1.80 1.84 2d7mA12 ARG 99 HG2 0.07 0.06 0.19 -0.04 1.67 1.94 2d7mA12 ARG 99 HG3 0.08 -0.01 0.19 -0.04 1.67 1.89 2d7mA12 ARG 99 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 2d7mA12 ARG 99 HD3 0.04 -0.00 0.04 -0.04 3.22 3.26 2d7mA12 ILE 100 H 0.08 0.51 0.36 -0.55 8.25 8.65 2d7mA12 ILE 100 HA 0.08 0.23 0.93 -0.75 4.18 4.67 2d7mA12 ILE 100 HB 0.09 -0.09 0.06 -0.04 1.89 1.90 2d7mA12 ILE 100 HG12 0.04 0.11 -0.32 -0.04 1.49 1.29 2d7mA12 ILE 100 HG13 -0.06 0.07 -0.06 -0.04 1.21 1.12 2d7mA12 ILE 100 HG23 0.07 0.09 -0.05 -0.04 0.93 1.00 2d7mA12 ILE 100 HD13 -0.03 -0.02 -0.38 -0.04 0.88 0.41 2d7mA12 HIS 101 H 0.16 0.28 0.15 -0.55 8.41 8.45 2d7mA12 HIS 101 HA 0.11 0.26 0.96 -0.75 4.63 5.20 2d7mA12 HIS 101 HB2 0.05 0.04 -0.06 -0.04 3.26 3.24 2d7mA12 HIS 101 HB3 0.04 0.00 0.03 -0.04 3.20 3.23 2d7mA12 HIS 101 HD2 0.06 0.08 -0.34 -0.04 6.97 6.72 2d7mA12 HIS 101 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 2d7mA12 ALA 102 H 0.20 0.66 0.33 -0.55 8.40 9.03 2d7mA12 ALA 102 HA 0.13 0.30 0.98 -0.75 4.34 5.00 2d7mA12 ALA 102 HB3 0.19 -0.06 0.17 -0.04 1.41 1.67 2d7mA12 LEU 103 H 0.09 0.64 0.28 -0.55 8.37 8.84 2d7mA12 LEU 103 HA 0.11 0.14 0.77 -0.75 4.35 4.62 2d7mA12 LEU 103 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.53 2d7mA12 LEU 103 HB3 0.02 0.04 -0.03 -0.04 1.64 1.63 2d7mA12 LEU 103 HG 0.05 -0.00 -0.13 -0.04 1.64 1.52 2d7mA12 LEU 103 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.84 2d7mA12 LEU 103 HD23 -0.09 0.00 -0.09 -0.04 0.89 0.68 2d7mA12 PRO 104 HA 0.04 0.07 0.42 -0.51 4.44 4.46 2d7mA12 PRO 104 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 2d7mA12 PRO 104 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2d7mA12 PRO 104 HG2 0.03 0.01 0.16 -0.04 2.03 2.19 2d7mA12 PRO 104 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 2d7mA12 PRO 104 HD2 0.05 0.07 0.22 -0.04 3.68 3.98 2d7mA12 PRO 104 HD3 0.08 0.18 0.24 -0.04 3.65 4.11 2d7mA12 THR 105 H 0.02 0.36 0.20 -0.55 8.28 8.31 2d7mA12 THR 105 HA 0.01 -0.00 0.51 -0.75 4.39 4.16 2d7mA12 THR 105 HB 0.01 0.09 -0.04 -0.04 4.32 4.33 2d7mA12 THR 105 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 2d7mA12 GLY 106 H 0.00 -0.01 0.09 -0.55 8.43 7.97 2d7mA12 GLY 106 HA2 -0.00 -0.12 0.32 -0.51 4.01 3.71 2d7mA12 GLY 106 HA3 0.00 0.38 0.71 -0.51 4.01 4.59 2d7mA12 ASP 107 H 0.00 0.01 0.19 -0.55 8.40 8.05 2d7mA12 ASP 107 HA 0.00 0.19 0.56 -0.75 4.63 4.63 2d7mA12 ASP 107 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 2d7mA12 ASP 107 HB3 0.00 -0.03 0.13 -0.04 2.70 2.76 2d7mA12 ALA 108 H -0.00 -0.04 0.05 -0.55 8.40 7.86 2d7mA12 ALA 108 HA -0.00 0.14 0.56 -0.75 4.34 4.29 2d7mA12 ALA 108 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2d7mA12 SER 109 H -0.00 -0.06 -0.13 -0.55 8.46 7.72 2d7mA12 SER 109 HA -0.01 0.12 0.80 -0.75 4.49 4.65 2d7mA12 SER 109 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.87 2d7mA12 SER 109 HB3 -0.01 -0.04 -0.03 -0.04 3.93 3.82 2d7mA12 SER 110 H -0.01 0.03 0.09 -0.55 8.46 8.03 2d7mA12 SER 110 HA -0.00 0.25 0.63 -0.75 4.49 4.62 2d7mA12 SER 110 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2d7mA12 SER 110 HB3 -0.00 -0.14 0.07 -0.04 3.93 3.82 2d7mA12 GLY 111 H -0.01 -0.03 0.04 -0.55 8.43 7.88 2d7mA12 GLY 111 HA2 -0.02 -0.09 0.35 -0.51 4.01 3.75 2d7mA12 GLY 111 HA3 -0.01 0.64 0.99 -0.51 4.01 5.11 2d7mA12 PRO 112 HA -0.00 -0.00 0.40 -0.51 4.44 4.33 2d7mA12 PRO 112 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2d7mA12 PRO 112 HB3 0.00 -0.02 0.02 -0.04 2.02 1.99 2d7mA12 PRO 112 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2d7mA12 PRO 112 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 2d7mA12 PRO 112 HD2 -0.00 0.50 0.08 -0.04 3.68 4.21 2d7mA12 PRO 112 HD3 -0.01 0.13 0.02 -0.04 3.65 3.75 2d7mA12 SER 113 H -0.00 0.18 0.24 -0.55 8.46 8.33 2d7mA12 SER 113 HA -0.00 0.01 0.32 -0.75 4.49 4.07 2d7mA12 SER 113 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 2d7mA12 SER 113 HB3 -0.00 0.07 0.14 -0.04 3.93 4.09 2d7mA12 SER 114 H 0.00 0.14 0.13 -0.55 8.46 8.18 2d7mA12 SER 114 HA 0.00 0.10 0.45 -0.75 4.49 4.28 2d7mA12 SER 114 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 2d7mA12 SER 114 HB3 0.00 -0.00 0.11 -0.04 3.93 4.00 2d7mA12 GLY 115 H 0.00 0.47 0.18 -0.55 8.43 8.54 2d7mA12 GLY 115 HA2 0.00 0.02 0.13 -0.51 4.01 3.66 2d7mA12 GLY 115 HA3 0.00 0.19 0.57 -0.51 4.01 4.27